< Back to small molecule database

BDBM758069

E3L040120
Internal ID: BDB040120
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040120/BDB040120.sdf
Basic Properties
Compound ID
E3L040120
Internal ID
BDB040120
Molecular formula
C30H33F4N5O
Molecular weight
555.620000
Exact mass
555.262124
XLogP
5.7249
TPSA
63.0500
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
QOUHBTSNDJJHKE-UHFFFAOYSA-N
SMILES
Cn1cnnc1CC1(c2cccc(N3Cc4c(CC(F)F)cc(CNC5(C)CCC5)cc4C3=O)c2)CC(F)(F)C1
Aliases
BDBM758069 (preferred) 4-(2,2-difluoroethyl)-2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-3H-isoindol-1-one (source_name) BDBM758069 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13191 CBLB;RNF56;Nbla00127
E3 ubiquitin-protein ligase CBL-B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM758069 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM758069 Open - 10.7270/Q22N572G
PubChem CID177692328 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1CC1(c2cccc(N3Cc4c(CC(F)F)cc(CNC5(C)CCC5)cc4C3=O)c2)CC(F)(F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040120/BDB040120.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040120/BDB040120.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040120/BDB040120.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040120/BDB040120.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040120/BDB040120.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM758069 IC50 12 nM High DOI: 10.7270/Q22N572G 1